ethyl 2,6-dichlorobenzoate

C9H8Cl2O2 — CID 2737439

IUPACethyl 2,6-dichlorobenzoate
SMILESCCOC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H8Cl2O2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3
InChIKeyHAFAMHIZRCDTSS-UHFFFAOYSA-N
MW219.07 g/mol
LogP3.17
Rot. Bonds2

About ethyl 2,6-dichlorobenzoate

ethyl 2,6-dichlorobenzoate (PubChem CID 2737439) has the molecular formula C9H8Cl2O2 and a molecular weight of 219.07 g/mol. Its IUPAC name is ethyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Nameethyl 2,6-dichlorobenzoate
PubChem CID2737439
Molecular FormulaC9H8Cl2O2
Molecular Weight219.07 g/mol
Exact Mass217.99
IUPAC Nameethyl 2,6-dichlorobenzoate
SMILESCCOC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H8Cl2O2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3
InChIKeyHAFAMHIZRCDTSS-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2,6-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dichlorobenzoate?
The IUPAC name of ethyl 2,6-dichlorobenzoate (CID 2737439) is ethyl 2,6-dichlorobenzoate.
What is the SMILES notation for ethyl 2,6-dichlorobenzoate?
The canonical SMILES for ethyl 2,6-dichlorobenzoate is CCOC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 2,6-dichlorobenzoate?
The InChIKey is HAFAMHIZRCDTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,6-dichlorobenzoate?
ethyl 2,6-dichlorobenzoate has a molecular weight of 219.07 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dichlorobenzoate is sourced from PubChem (CID 2737439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).